       |
| ||
| ||
|
|
NWChem input/output files
Input file: xxxx.nw title "Nitrogen cc-pvdz SCF geometry optimization" geometry n 0 0 0 n 0 0 1.08 end basis n library cc-pvdz end task scf
Output file: xxxx.out
Using MPI implementation 'scampi' on 2 node(s), 4 processes.
Taking nodenames from "/tmp/pbsnodefile", number of nodes specified by -np
/opt/scali/bin/mpimon -stdin all /home/panor/pkg/nwchem/nwchem-4.1/bin/LINUX/nwchem n2 -- n199 1 n199 1 n198 1 n198 1
ARMCI configured for 2 cluster nodes
argument 1 = n2
Unable to open n2 --- appending .nw
Northwest Computational Chemistry Package (NWChem) 4.1
------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
COPYRIGHT (C) 1994, 1995, 1996, 1997, 1998,
1999, 2000, 2001, 2002
Pacific Northwest National Laboratory,
Battelle Memorial Institute.
>>> All Rights Reserved <<<
DISCLAIMER
----------
This material was prepared as an account of work sponsored
by an agency of the United States Government. Neither the
United States Government nor the United States Department
of Energy, nor Battelle, nor any of their employees, MAKES
ANY WARRANTY, EXPRESS OR IMPLIED, OR ASSUMES ANY LEGAL
LIABILITY OR RESPONSIBILITY FOR THE ACCURACY, COMPLETENESS,
OR USEFULNESS OF ANY INFORMATION, APPARATUS, PRODUCT,
SOFTWARE, OR PROCESS DISCLOSED, OR REPRESENTS THAT ITS USE
WOULD NOT INFRINGE PRIVATELY OWNED RIGHTS.
LIMITED USE
-----------
This software (including any documentation) is being made
available to you for your internal use only, solely for use
in performance of work directly for the U.S. Federal
Government or work under contracts with the U.S. Department
of Energy or other U.S. Federal Government agencies. This
software is a version which has not yet been evaluated and
cleared for commercialization. Adherence to this notice
may be necessary for the author, Battelle Memorial
Institute, to successfully assert copyright in and
commercialize this software. This software is not intended
for duplication or distribution to third parties without
the permission of the Manager of Software Products at
Pacific Northwest National Laboratory, Richland,
Washington, 99352.
ACKNOWLEDGMENT
--------------
This software and its documentation were produced with
Government support under Contract Number DE-AC06-76RLO-1830
awarded by the United States Department of Energy. The
Government retains a paid-up non-exclusive, irrevocable
worldwide license to reproduce, prepare derivative works,
perform publicly and display publicly by or for the
Government, including the right to distribute to other
Government contractors.
Job information
---------------
hostname = n199
program = nwchem-0(mpi:4792@n199)
date = Wed May 28 09:27:18 2003
compiled = Wed May 28 08:38:42 CEST 2003
source = /home/panor/pkg/nwchem/nwchem-4.1
nwchem branch = 4.1
input = n2.nw
prefix = n2.
data base = ./n2.db
status = startup
nproc = 4
time left = -1s
Memory information
------------------
heap = 6553594 doubles = 50.0 Mbytes
stack = 6553587 doubles = 50.0 Mbytes
global = 13107200 doubles = 100.0 Mbytes (distinct from heap & stack)
total = 26214381 doubles = 200.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = .
0 scratch = /disk/local
NWChem Input Module
-------------------
Nitrogen cc-pvdz SCF calculation
--------------------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
ORDER OF PRIMARY AXIS IS BEING SET TO 4
D4H symmetry detected
------
auto-z
------
Geometry "geometry" -> ""
-------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 n 7.0000 0.00000000 0.00000000 -0.54000000
2 n 7.0000 0.00000000 0.00000000 0.54000000
Atomic Mass
-----------
n 14.003070
Effective nuclear repulsion energy (a.u.) 24.0089677787
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
Symmetry information
--------------------
Group name D4h
Group number 28
Group order 16
No. of unique centers 1
Symmetry unique atoms
1
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value
----------- -------- ----- ----- ----- ----- ----- ----------
1 Stretch 1 2 1.08000
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 n | 1 n | 2.04090 | 1.08000
------------------------------------------------------------------------------
number of included internuclear distances: 1
==============================================================================
Basis "ao basis" -> "" (cartesian)
-----
n (Nitrogen)
------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 9.04600000E+03 0.000700
1 S 1.35700000E+03 0.005389
1 S 3.09300000E+02 0.027406
1 S 8.77300000E+01 0.103207
1 S 2.85600000E+01 0.278723
1 S 1.02100000E+01 0.448540
1 S 3.83800000E+00 0.278238
1 S 7.46600000E-01 0.015440
2 S 9.04600000E+03 -0.000153
2 S 1.35700000E+03 -0.001208
2 S 3.09300000E+02 -0.005992
2 S 8.77300000E+01 -0.024544
2 S 2.85600000E+01 -0.067459
2 S 1.02100000E+01 -0.158078
2 S 3.83800000E+00 -0.121831
2 S 7.46600000E-01 0.549003
3 S 2.24800000E-01 1.000000
4 P 1.35500000E+01 0.039919
4 P 2.91700000E+00 0.217169
4 P 7.97300000E-01 0.510319
5 P 2.18500000E-01 1.000000
6 D 8.17000000E-01 1.000000
Summary of "ao basis" -> "" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
n cc-pvdz 6 15 3s2p1d
NWChem SCF Module
-----------------
Nitrogen cc-pvdz SCF calculation
ao basis = "ao basis"
functions = 30
atoms = 2
closed shells = 7
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = atomic
output vectors = ./n2.movecs
use symmetry = T
symmetry adapt = T
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
n cc-pvdz 6 15 3s2p1d
Symmetry analysis of basis
--------------------------
a1g 7
a1u 0
a2g 0
a2u 7
b1g 1
b1u 1
b2g 1
b2u 1
eg 6
eu 6
Forming initial guess at 0.5s
Superposition of Atomic Density Guess
-------------------------------------
Sum of atomic energies: -108.60004629
Non-variational initial energy
------------------------------
Total energy = -109.172911
1-e energy = -194.701220
2-e energy = 61.519341
HOMO = -0.421673
LUMO = 0.042733
Symmetry analysis of molecular orbitals - initial
-------------------------------------------------
Numbering of irreducible representations:
1 a1g 2 a1u 3 a2g 4 a2u 5 b1g
6 b1u 7 b2g 8 b2u 9 eg 10 eu
Orbital symmetries:
1 a1g 2 a2u 3 a1g 4 a2u 5 eu
6 eu 7 a1g 8 eg 9 eg 10 a2u
11 a1g 12 eu 13 eu 14 a1g 15 eg
16 eg 17 a2u
Starting SCF solution at 0.9s
----------------------------------------------
Quadratically convergent ROHF
Convergence threshold : 1.000E-04
Maximum no. of iterations : 20
Final Fock-matrix accuracy: 1.000E-07
----------------------------------------------
#quartets = 2.094E+03 #integrals = 2.324E+04 #direct = 0.0% #cached =100.0%
Integral file = /disk/local/n2.aoints.0
Record size in doubles = 65536 No. of integs per rec = 43688
Max. records in memory = 2 Max. records in file = 30946
No. of bits per label = 8 No. of bits per value = 64
File balance: exchanges= 0 moved= 0 time= 0.0
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -108.9447472625 4.19E-01 1.88E-01 1.1
2 -108.9554152148 1.01E-01 4.86E-02 1.1
3 -108.9561021241 1.58E-03 9.47E-04 1.2
4 -108.9561022622 6.10E-06 4.21E-06 1.3
Final RHF results
------------------
Total SCF energy = -108.956102262230
One-electron energy = -194.981096425708
Two-electron energy = 62.016026384788
Nuclear repulsion energy = 24.008967778690
Time for solution = 0.4s
Symmetry analysis of molecular orbitals - final
-----------------------------------------------
Numbering of irreducible representations:
1 a1g 2 a1u 3 a2g 4 a2u 5 b1g
6 b1u 7 b2g 8 b2u 9 eg 10 eu
Orbital symmetries:
1 a1g 2 a2u 3 a1g 4 a2u 5 a1g
6 eu 7 eu 8 eg 9 eg 10 a2u
11 a1g 12 eu 13 eu 14 a1g 15 eg
16 eg 17 a2u
Final eigenvalues
-----------------
1
1 -15.6821
2 -15.6783
3 -1.4847
4 -0.7688
5 -0.6283
6 -0.6161
7 -0.6161
8 0.1847
9 0.1847
10 0.5983
11 0.7988
12 0.8667
13 0.8667
14 0.8822
15 1.0548
16 1.0548
17 1.1312
ROHF Final Molecular Orbital Analysis
-------------------------------------
Vector 2 Occ=2.000000E+00 E=-1.567832E+01 Symmetry=a2u
MO Center= -1.3E-17, -3.5E-18, -8.7E-13, r^2= 3.1E-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.708324 1 N s 16 -0.708324 2 N s
Vector 3 Occ=2.000000E+00 E=-1.484656E+00 Symmetry=a1g
MO Center= 2.2E-17, 4.1E-17, -7.0E-17, r^2= 4.3E-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.331438 1 N s 17 0.331438 2 N s
21 -0.221699 2 N pz 6 0.221699 1 N pz
18 0.184314 2 N s 3 0.184314 1 N s
Vector 4 Occ=2.000000E+00 E=-7.688297E-01 Symmetry=a2u
MO Center= -7.0E-16, -1.2E-16, 2.4E-15, r^2= 1.3E+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.434738 2 N s 3 -0.434738 1 N s
2 -0.324452 1 N s 17 0.324452 2 N s
21 0.220378 2 N pz 6 0.220378 1 N pz
Vector 5 Occ=2.000000E+00 E=-6.283102E-01 Symmetry=a1g
MO Center= -1.9E-16, -3.8E-16, -2.3E-15, r^2= 1.2E+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.453148 1 N pz 21 -0.453148 2 N pz
3 -0.344929 1 N s 18 -0.344929 2 N s
24 -0.209894 2 N pz 9 0.209894 1 N pz
Vector 6 Occ=2.000000E+00 E=-6.161371E-01 Symmetry=eu
MO Center= 1.8E-16, -5.5E-17, -1.3E-15, r^2= 8.9E-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.422830 1 N px 19 0.422830 2 N px
7 0.249771 1 N px 22 0.249771 2 N px
Vector 7 Occ=2.000000E+00 E=-6.161371E-01 Symmetry=eu
MO Center= 2.8E-17, 3.5E-16, 2.9E-16, r^2= 8.9E-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.422830 2 N py 5 0.422830 1 N py
23 0.249771 2 N py 8 0.249771 1 N py
Vector 8 Occ=0.000000E+00 E= 1.846716E-01 Symmetry=eg
MO Center= 2.7E-17, 3.2E-17, -5.8E-17, r^2= 1.4E+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.689847 1 N py 23 -0.689847 2 N py
5 0.423587 1 N py 20 -0.423587 2 N py
Vector 9 Occ=0.000000E+00 E= 1.846716E-01 Symmetry=eg
MO Center= 7.8E-16, 8.7E-17, 1.2E-15, r^2= 1.4E+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.689847 2 N px 7 -0.689847 1 N px
19 0.423587 2 N px 4 -0.423587 1 N px
Vector 10 Occ=0.000000E+00 E= 5.982922E-01 Symmetry=a2u
MO Center= -4.4E-18, -1.2E-17, 1.3E-15, r^2= 3.3E+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 4.018813 2 N s 3 -4.018813 1 N s
24 -2.668434 2 N pz 9 -2.668434 1 N pz
2 -0.176453 1 N s 17 0.176453 2 N s
Vector 11 Occ=0.000000E+00 E= 7.987516E-01 Symmetry=a1g
MO Center= 6.5E-17, -1.7E-18, -7.5E-16, r^2= 1.8E+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.867577 1 N pz 24 -0.867577 2 N pz
17 -0.525259 2 N s 2 -0.525259 1 N s
3 0.426119 1 N s 18 0.426119 2 N s
21 0.336251 2 N pz 6 -0.336251 1 N pz
1 -0.274141 1 N s 16 -0.274141 2 N s
Vector 12 Occ=0.000000E+00 E= 8.666569E-01 Symmetry=eu
MO Center= -8.5E-16, -9.6E-16, -1.9E-15, r^2= 1.7E+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.471886 2 N py 5 0.471886 1 N py
23 -0.459179 2 N py 8 -0.459179 1 N py
4 0.427135 1 N px 19 0.427135 2 N px
7 -0.415633 1 N px 22 -0.415633 2 N px
Vector 13 Occ=0.000000E+00 E= 8.666569E-01 Symmetry=eu
MO Center= 3.4E-15, -3.1E-15, -1.4E-15, r^2= 1.7E+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.471886 1 N px 19 0.471886 2 N px
7 -0.459179 1 N px 22 -0.459179 2 N px
20 -0.427135 2 N py 5 -0.427135 1 N py
23 0.415633 2 N py 8 0.415633 1 N py
Vector 14 Occ=0.000000E+00 E= 8.821523E-01 Symmetry=a1g
MO Center= -2.7E-15, 4.2E-15, 1.7E-14, r^2= 2.4E+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 1.078344 2 N s 3 1.078344 1 N s
17 -0.707823 2 N s 2 -0.707823 1 N s
9 -0.450309 1 N pz 24 0.450309 2 N pz
21 -0.409356 2 N pz 6 0.409356 1 N pz
16 -0.323430 2 N s 1 -0.323430 1 N s
Vector 15 Occ=0.000000E+00 E= 1.054778E+00 Symmetry=eg
MO Center= 1.2E-16, 2.2E-17, 3.6E-15, r^2= 1.9E+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.147272 2 N px 7 -1.147272 1 N px
19 -0.720410 2 N px 4 0.720410 1 N px
23 0.223548 2 N py 8 -0.223548 1 N py
Vector 16 Occ=0.000000E+00 E= 1.054778E+00 Symmetry=eg
MO Center= -2.9E-17, 1.8E-16, -1.5E-16, r^2= 1.9E+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.147272 1 N py 23 -1.147272 2 N py
5 -0.720410 1 N py 20 0.720410 2 N py
22 0.223548 2 N px 7 -0.223548 1 N px
Vector 17 Occ=0.000000E+00 E= 1.131186E+00 Symmetry=a2u
MO Center= -1.8E-16, -2.5E-16, -2.0E-14, r^2= 1.3E+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 2.151636 1 N s 18 -2.151636 2 N s
6 0.662690 1 N pz 21 0.662690 2 N pz
24 0.437540 2 N pz 9 0.437540 1 N pz
15 -0.380049 1 N dzz 30 0.380049 2 N dzz
2 -0.369853 1 N s 17 0.369853 2 N s
center of mass
--------------
x = 0.00000000 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
29.163419613170 0.000000000000 0.000000000000
0.000000000000 29.163419613170 0.000000000000
0.000000000000 0.000000000000 0.000000000000
Mulliken analysis of the total density
--------------------------------------
Atom Charge Shell Charges
----------- ------ -------------------------------------------------------
1 N 7 7.00 2.00 0.85 0.90 2.15 1.04 0.06
2 N 7 7.00 2.00 0.85 0.90 2.15 1.04 0.06
Multipole analysis of the density wrt the origin
------------------------------------------------
L x y z total open nuclear
- - - - ----- ---- -------
0 0 0 0 0.000000 0.000000 14.000000
1 1 0 0 0.000000 0.000000 0.000000
1 0 1 0 0.000000 0.000000 0.000000
1 0 0 1 0.000000 0.000000 0.000000
2 2 0 0 -7.503357 0.000000 0.000000
2 1 1 0 0.000000 0.000000 0.000000
2 1 0 1 0.000000 0.000000 0.000000
2 0 2 0 -7.503357 0.000000 0.000000
2 0 1 1 0.000000 0.000000 0.000000
2 0 0 2 -8.651632 0.000000 14.578513
Parallel integral file used 4 records with 0 large values
Task times cpu: 0.9s wall: 1.5s
NWChem Input Module
-------------------
Summary of allocated global arrays
-----------------------------------
No active global arrays
GA Statistics for process 0
------------------------------
create destroy get put acc scatter gather read&inc
calls: 256 256 2391 980 1206 0 0 0
bytes total: 2.38e+06 5.94e+05 1.26e+06 0.00e+00 0.00e+00 0.00e+00
bytes remote: 8.78e+05 1.82e+05 6.54e+05 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 56784 bytes
MA_summarize_allocated_blocks: starting scan ...
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
MA usage statistics:
allocation statistics:
heap stack
---- -----
current number of blocks 0 0
maximum number of blocks 18 14
current total bytes 0 0
maximum total bytes 1059668 14487772
maximum total K-bytes 1060 14488
maximum total M-bytes 2 15
ACKNOWLEDGEMENT
---------------
Please use the following acknowledgement where appropriate
for results obtained with NWChem:
High Performance Computational Chemistry Group, "NWChem, A
Computational Chemistry Package for Parallel Computers,
Version 4.1" (2002), Pacific Northwest National Laboratory,
Richland, Washington 99352-0999, USA.
CITATION
--------
Please use the following citation when publishing results
obtained with NWChem:
R. J. Harrison, J. A. Nichols, T. P. Straatsma, M. Dupuis,
E. J. Bylaska, G. I. Fann, T. L. Windus, E. Apra, W. de Jong,
S. Hirata, M. T. Hackler, J. Anchell, D. Bernholdt, P. Borowski,
T. Clark, D. Clerc, H. Dachsel, M. Deegan, K. Dyall, D. Elwood,
H. Fruchtl, E. Glendening, M. Gutowski, K. Hirao, A. Hess,
J. Jaffe, B. Johnson, J. Ju, R. Kendall, R. Kobayashi, R. Kutteh,
Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima,
J. Nieplocha, S. Niu, M. Rosing, G. Sandrone, M. Stave, H. Taylor,
G. Thomas, J. van Lenthe, K. Wolinski, A. Wong, and Z. Zhang,
"NWChem, A Computational Chemistry Package for Parallel Computers,
Version 4.1" (2002),
Pacific Northwest National Laboratory,
Richland, Washington 99352-0999, USA.
Total times cpu: 1.0s wall: 1.7s
|
